Task 38583672

Name PFKFB3_A01_A03_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND2619_0
Workunit 31547749
Created 14 Dec 2025, 12:46:12 UTC
Sent 14 Dec 2025, 12:46:16 UTC
Report deadline 19 Dec 2025, 12:46:16 UTC
Received 14 Dec 2025, 12:54:25 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 645421
Run time 5 min 7 sec
CPU time 3 min 12 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 1,392.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.12 MB
Peak swap size 5.20 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:43:16 (8): wrapper (7.9.26016): starting
04:43:16 (8): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A03_0.pdb
QB_A01_A03_0.xml
QB_A01_A03_equil.pdb
QB_A01_A03.inpcrd
QB_A01_A03_input.yaml
QB_A01_A03_mdlambda.pdb
QB_A01_A03_min.pdb
QB_A01_A03_npt.pdb
QB_A01_A03.pdb
QB_A01_A03.prmtop
QB_A01_A03_sys.xml
QB_A01_A03_therm.pdb
run.bat
run.sh
04:43:18 (8): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:43:18 (8): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\12\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\12\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "C:\ProgramData\BOINC\slots\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
04:47:06 (8): C:/Windows/system32/cmd.exe exited; CPU time 192.250000
04:47:06 (8): app exit status: 0x16
04:47:06 (8): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 3610931 bytes.
Dumping objects ->
{3835197} normal block at 0x00000228194C4890, 48 bytes long.
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{3835186} normal block at 0x00000228194C4EB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x00000228194C4E40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x00000228194C4900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x00000228194C4DD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x000002281B1B40C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835109} normal block at 0x00000228194BD970, 8 bytes long.
 Data: <  &#151; (   > 00 00 97 19 28 02 00 00 
{3833957} normal block at 0x00000228194BCF20, 8 bytes long.
 Data: <&#208;&#211;J (   > D0 D3 4A 19 28 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000228194B0B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000228194B19E0, 80 bytes long.
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{294} normal block at 0x00000228194C5640, 16 bytes long.
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{293} normal block at 0x00000228194C5550, 16 bytes long.
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{292} normal block at 0x00000228194C08F0, 32 bytes long.
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{291} normal block at 0x00000228194C6180, 16 bytes long.
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{290} normal block at 0x00000228194C5BE0, 16 bytes long.
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{289} normal block at 0x00000228194C6090, 16 bytes long.
 Data: < fL (           > 08 66 4C 19 28 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000228194C5CD0, 16 bytes long.
 Data: <&#224;eL (           > E0 65 4C 19 28 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000228194C4A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000228194C5820, 16 bytes long.
 Data: <  K (           > 18 04 4B 19 28 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000228194C0710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000228194C54B0, 16 bytes long.
 Data: <&#240; K (           > F0 03 4B 19 28 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000228194C6040, 16 bytes long.
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{281} normal block at 0x00000228194C5960, 16 bytes long.
 Data: <&#160; K (           > A0 03 4B 19 28 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000228194C5B90, 16 bytes long.
 Data: <x K (           > 78 03 4B 19 28 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000228194C5C80, 16 bytes long.
 Data: <P K (           > 50 03 4B 19 28 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000228194C5AF0, 16 bytes long.
 Data: <( K (           > 28 03 4B 19 28 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000228194C1190, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000228194C62C0, 16 bytes long.
 Data: <  K (           > 00 03 4B 19 28 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000228194B0300, 320 bytes long.
 Data: <&#192;bL (     L (   > C0 62 4C 19 28 02 00 00 90 11 4C 19 28 02 00 00 
{274} normal block at 0x00000228194C5A50, 16 bytes long.
 Data: <&#192;eL (           > C0 65 4C 19 28 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000228194C5F00, 16 bytes long.
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{272} normal block at 0x00000228194C1010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000228194C57D0, 16 bytes long.
 Data: <peL (           > 70 65 4C 19 28 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000228194C0EF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000228194C5AA0, 16 bytes long.
 Data: <&#184;dL (           > B8 64 4C 19 28 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000228194C5EB0, 16 bytes long.
 Data: < dL (           > 90 64 4C 19 28 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000228194C5D20, 16 bytes long.
 Data: <hdL (           > 68 64 4C 19 28 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000228194C5500, 16 bytes long.
 Data: <@dL (           > 40 64 4C 19 28 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000228194C6130, 16 bytes long.
 Data: < dL (           > 18 64 4C 19 28 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000228194C5FF0, 16 bytes long.
 Data: <&#240;cL (           > F0 63 4C 19 28 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000228194C5F50, 16 bytes long.
 Data: < LL (           > 10 4C 4C 19 28 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000228194C4C10, 40 bytes long.
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{260} normal block at 0x00000228194C61D0, 16 bytes long.
 Data: <&#208;cL (           > D0 63 4C 19 28 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000228194C5460, 16 bytes long.
 Data: <&#168;cL (           > A8 63 4C 19 28 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000228194C06B0, 32 bytes long.
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{257} normal block at 0x00000228194C5E60, 16 bytes long.
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{256} normal block at 0x00000228194C6380, 992 bytes long.
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{92} normal block at 0x00000228194C12B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000228194BCED0, 16 bytes long.
 Data: <&#208;&#194;J (           > D0 C2 4A 19 28 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000228194AC2D0, 40 bytes long.
 Data: <&#208;&#206;K (   &#176; L (   > D0 CE 4B 19 28 02 00 00 B0 12 4C 19 28 02 00 00 
{69} normal block at 0x00000228194BD9C0, 16 bytes long.
 Data: < &#234;x)&#246;           > 80 EA 78 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000228194BD0B0, 16 bytes long.
 Data: <@&#233;x)&#246;           > 40 E9 78 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000228194BD560, 16 bytes long.
 Data: <&#248;Wu)&#246;           > F8 57 75 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000228194BD830, 16 bytes long.
 Data: <&#216;Wu)&#246;           > D8 57 75 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000228194BD3D0, 16 bytes long.
 Data: <P u)&#246;           > 50 04 75 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000228194BD330, 16 bytes long.
 Data: <0 u)&#246;           > 30 04 75 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000228194BD8D0, 16 bytes long.
 Data: <&#224; u)&#246;           > E0 02 75 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000228194BD060, 16 bytes long.
 Data: <  u)&#246;           > 10 04 75 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000228194BD920, 16 bytes long.
 Data: <p u)&#246;           > 70 04 75 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000228194BDBF0, 16 bytes long.
 Data: < &#192;s)&#246;           > 18 C0 73 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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